PubChemLite - Chebi:137046 (C21H30O5)

Structural Information

Molecular Formula

SMILES

CC(=O)[C@]1([C@@H](C[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@H](C4=CC(=O)CC[C@]34C)O)C)O)O

InChI

InChI=1S/C21H30O5/c1-11(22)21(26)18(25)10-15-13-9-17(24)16-8-12(23)4-6-19(16,2)14(13)5-7-20(15,21)3/h8,13-15,17-18,24-26H,4-7,9-10H2,1-3H3/t13-,14+,15+,17-,18-,19-,20+,21-/m1/s1

InChIKey

SSBCUQUXYYMNRG-NAUTVQSMSA-N

Compound name

(6R,8R,9S,10R,13S,14S,16R,17S)-17-acetyl-6,16,17-trihydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	363.21660	186.4
[M+Na]+	385.19854	192.8
[M-H]-	361.20204	187.3
[M+NH4]+	380.24314	207.9
[M+K]+	401.17248	187.4
[M+H-H2O]+	345.20658	182.6
[M+HCOO]-	407.20752	191.7
[M+CH3COO]-	421.22317	212.4
[M+Na-2H]-	383.18399	186.0
[M]+	362.20877	181.1
[M]-	362.20987	181.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

363.21660

186.4

[M+Na]+

385.19854

192.8

[M-H]-

361.20204

187.3

[M+NH4]+

380.24314

207.9

[M+K]+

401.17248

187.4

[M+H-H2O]+

345.20658

182.6

[M+HCOO]-

407.20752

191.7

[M+CH3COO]-

421.22317

212.4

[M+Na-2H]-

383.18399

186.0

[M]+

362.20877

181.1

[M]-

362.20987

181.1

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Chebi:137046

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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